2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid

C9H15NO4 — CID 164644909

IUPAC2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
SMILESCC1CCN(C(=O)C(=O)O)CC(C)O1
InChIInChI=1S/C9H15NO4/c1-6-3-4-10(5-7(2)14-6)8(11)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyRDQPKHCVEGDTPU-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.10
Rot. Bonds

About 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid

2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid (PubChem CID 164644909) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
PubChem CID164644909
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
SMILESCC1CCN(C(=O)C(=O)O)CC(C)O1
InChIInChI=1S/C9H15NO4/c1-6-3-4-10(5-7(2)14-6)8(11)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyRDQPKHCVEGDTPU-UHFFFAOYSA-N
XLogP0.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
CID 146290513
1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione
CID 164644918
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66795051
1-(2,6-dimethylmorpholin-4-yl)propane-1,2-dione
CID 131176238
1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
1-(2,6-dimethylmorpholin-4-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 108503946
2,6-dimethylmorpholine-4-carbonyl chloride
CID 19080228
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-pyrrolidin-1-ylmethanone
CID 103931869
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 98555777
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
CID 52520989

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid (CID 164644909) is 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid is CC1CCN(C(=O)C(=O)O)CC(C)O1.
What is the InChIKey of 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid?
The InChIKey is RDQPKHCVEGDTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6-3-4-10(5-7(2)14-6)8(11)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid?
2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid has a molecular weight of 201.22 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 164644909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).